Materials Data on NbHO3 by Materials Project
HNbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted bent 150 degrees geometry to one H1+ and three O2- atoms. The Nb–H bond length is 1.73 Å. There are a spread of Nb–O bond distances ranging from 1.22–2.47 Å. In the second Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.08 Å) and one longer (2.50 Å) Nb–H bond lengths. There are a spread of Nb–O bond distances ranging from 2.26–2.60 Å. In the third Nb5+ site, Nb5+ is bonded in a 1-coordinate geometry to one H1+ and three O2- atoms. The Nb–H bond length is 2.36 Å. There are a spread of Nb–O bond distances ranging from 1.66–2.43 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Nb–H bond length is 2.35 Å. There are a spread of Nb–O bond distances ranging from 2.13–2.70 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two Nb5+ and one O2- atom. The H–O bond length is 1.50 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.35 Å) and one longer (1.72 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Nb5+ and one O2- atom. The H–O bond length is 1.20 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two Nb5+ and one O2- atom. The H–O bond length is 1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Nb5+ and one O2- atom. The O–O bond length is 1.79 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+, one H1+, and one O2- atom. The O–O bond length is 1.63 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one O2- atom. The O–O bond length is 1.77 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one O2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+, one H1+, and one O2- atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1278688
- Report Number(s):
- mp-626528
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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